logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC05763234

 MMsINC code: MMs03376521
Type: Neutral
Formula: C14H12N2
SMILES:   NCc1cc(ccc1)-c1cc(ccc1)C#N
InChI:   InChI=1/C14H12N2/c15-9-11-3-1-5-13(7-11)14-6-2-4-12(8-14)10-16/h1-8H,9,15H2

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=57.2899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.264 g/mol  logS: -3.82711  SlogP: 2.95038  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.02356  Sterimol/B1: 2.40594  Sterimol/B2: 2.55326  Sterimol/B3: 2.99607
  Sterimol/B4: 6.95764  Sterimol/L: 13.9029 
 
 Surface and Volume Properties
  Accessible surface: 442.894  Positive charged surface: 239.921  Negative charged surface: 191.901  Volume: 217.125
  Hydrophobic surface: 290.542  Hydrophilic surface: 152.352
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03376522
PUBCHEM-ZINC05763234